91 lines
2.2 KiB
C++
91 lines
2.2 KiB
C++
/* -*- c++ -*- ----------------------------------------------------------
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LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
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http://lammps.sandia.gov, Sandia National Laboratories
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Steve Plimpton, sjplimp@sandia.gov
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Copyright (2003) Sandia Corporation. Under the terms of Contract
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DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
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certain rights in this software. This software is distributed under
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the GNU General Public License.
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See the README file in the top-level LAMMPS directory.
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------------------------------------------------------------------------- */
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#ifdef FIX_CLASS
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FixStyle(numdiff,FixNumDiff)
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#else
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#ifndef LMP_FIX_NUMDIFF_H
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#define LMP_FIX_NUMDIFF_H
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#include "fix.h"
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namespace LAMMPS_NS {
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class FixNumDiff : public Fix {
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public:
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FixNumDiff(class LAMMPS *, int, char **);
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~FixNumDiff();
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int setmask();
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void init();
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void setup(int);
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void min_setup(int);
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void post_force(int);
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void post_force_respa(int, int, int);
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void min_post_force(int);
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double memory_usage();
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private:
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double delta;
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int maxatom;
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int ilevel_respa;
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int pair_compute_flag; // 0 if pair->compute is skipped
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int kspace_compute_flag; // 0 if kspace->compute is skipped
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char *id_pe;
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class Compute *pe;
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double **numdiff_forces; // finite diff forces
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double **temp_x; // original coords
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double **temp_f; // original forces
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void calculate_forces();
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void displace_atoms(int, int, int);
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void restore_atoms(int, int);
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double update_energy();
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void force_clear(double **);
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void reallocate();
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};
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}
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#endif
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#endif
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/* ERROR/WARNING messages:
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E: Illegal ... command
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Self-explanatory. Check the input script syntax and compare to the
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documentation for the command. You can use -echo screen as a
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command-line option when running LAMMPS to see the offending line.
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E: Fix numdiff requires an atom map, see atom_modify
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Self-explanatory. Efficient loop over all atoms for numerical difference
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requires an atom map.
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E: Fix numdiff requires consecutive atom IDs
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Self-explanatory. Efficient loop over all atoms for numerical difference
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requires consecutive atom IDs.
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E: Compute ID for fix numdiff does not exist
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Self-explanatory.
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*/
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